2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-phenylquinazolin-4-one

C24H20N2O3S — CID 2609888

IUPAC2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-phenylquinazolin-4-one
SMILESCOc1ccc(C(C)=O)cc1CSc1nc2ccccc2c(=O)n1-c1ccccc1
InChIInChI=1S/C24H20N2O3S/c1-16(27)17-12-13-22(29-2)18(14-17)15-30-24-25-21-11-7-6-10-20(21)23(28)26(24)19-8-4-3-5-9-19/h3-14H,15H2,1-2H3
InChIKeyMVFXEQQDOLNKJS-UHFFFAOYSA-N
MW416.50 g/mol
LogP4.89
Rot. Bonds6

About 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-phenylquinazolin-4-one

2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-phenylquinazolin-4-one (PubChem CID 2609888) has the molecular formula C24H20N2O3S and a molecular weight of 416.50 g/mol. Its IUPAC name is 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-phenylquinazolin-4-one.

Molecular Properties

Compound Name2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-phenylquinazolin-4-one
PubChem CID2609888
Molecular FormulaC24H20N2O3S
Molecular Weight416.50 g/mol
Exact Mass416.12
IUPAC Name2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-phenylquinazolin-4-one
SMILESCOc1ccc(C(C)=O)cc1CSc1nc2ccccc2c(=O)n1-c1ccccc1
InChIInChI=1S/C24H20N2O3S/c1-16(27)17-12-13-22(29-2)18(14-17)15-30-24-25-21-11-7-6-10-20(21)23(28)26(24)19-8-4-3-5-9-19/h3-14H,15H2,1-2H3
InChIKeyMVFXEQQDOLNKJS-UHFFFAOYSA-N
XLogP4.89
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-phenylquinazolin-4-one?
The IUPAC name of 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-phenylquinazolin-4-one (CID 2609888) is 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-phenylquinazolin-4-one.
What is the SMILES notation for 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-phenylquinazolin-4-one?
The canonical SMILES for 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-phenylquinazolin-4-one is COc1ccc(C(C)=O)cc1CSc1nc2ccccc2c(=O)n1-c1ccccc1.
What is the InChIKey of 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-phenylquinazolin-4-one?
The InChIKey is MVFXEQQDOLNKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O3S/c1-16(27)17-12-13-22(29-2)18(14-17)15-30-24-25-21-11-7-6-10-20(21)23(28)26(24)19-8-4-3-5-9-19/h3-14H,15H2,1-2H3.
What are the key properties of 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-phenylquinazolin-4-one?
2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-phenylquinazolin-4-one has a molecular weight of 416.50 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-phenylquinazolin-4-one is sourced from PubChem (CID 2609888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).